title: Linking the Resource Description Framework to cheminformatics and proteochemometrics.
abstract: BACKGROUND
  Semantic web technologies are finding their way into the life sciences. Ontologies and semantic markup have already been used for more than a decade in molecular sciences, but have not found widespread use yet. The semantic web technology Resource Description Framework (RDF) and related methods show to be sufficiently versatile to change that situation.
  
  
  RESULTS
  The work presented here focuses on linking RDF approaches to existing molecular chemometrics fields, including cheminformatics, QSAR modeling and proteochemometrics. Applications are presented that link RDF technologies to methods from statistics and cheminformatics, including data aggregation, visualization, chemical identification, and property prediction. They demonstrate how this can be done using various existing RDF standards and cheminformatics libraries. For example, we show how IC50 and Ki values are modeled for a number of biological targets using data from the ChEMBL database.
  
  
  CONCLUSIONS
  We have shown that existing RDF standards can suitably be integrated into existing molecular chemometrics methods. Platforms that unite these technologies, like Bioclipse, makes this even simpler and more transparent. Being able to create and share workflows that integrate data aggregation and analysis (visual and statistical) is beneficial to interoperability and reproducibility. The current work shows that RDF approaches are sufficiently powerful to support molecular chemometrics workflows.
authors.affiliation: Uppsala University, Department of Pharmaceutical Biosciences, Box 591, SE-751 24 Uppsala, Sweden. egon.willighagen@farmbio.uu.se.
authors.forename: Egon L
authors.initials: EL
authors.lastname: Willighagen
authors.forename: Jonathan
authors.initials: J
authors.lastname: Alvarsson
authors.forename: Annsofie
authors.initials: A
authors.lastname: Andersson
authors.forename: Martin
authors.initials: M
authors.lastname: Eklund
authors.forename: Samuel
authors.initials: S
authors.lastname: Lampa
authors.forename: Maris
authors.initials: M
authors.lastname: Lapins
authors.forename: Ola
authors.initials: O
authors.lastname: Spjuth
authors.forename: Jarl Es
authors.initials: JE
authors.lastname: Wikberg